USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot -10:sc= -3.47 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.515 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.5! C(o=-14!,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.68! X(o=-14!,f=-14) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-3.8!) USER MOD Set 2.2: A 25 ASN : amide:sc=-0.00221 X(o=-3.8,f=-3.8) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.401 K(o=-0.4,f=-3.9!) USER MOD Single : A 32 GLN : amide:sc= -0.145 K(o=-0.14,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.833 -8.778 -0.592 1.00 0.00 N ATOM 125 CA PRO A 12 -2.293 -8.401 -1.932 1.00 0.00 C ATOM 126 C PRO A 12 -2.268 -6.893 -2.151 1.00 0.00 C ATOM 127 O PRO A 12 -2.716 -6.398 -3.185 1.00 0.00 O ATOM 128 CB PRO A 12 -3.732 -8.923 -1.972 1.00 0.00 C ATOM 129 CG PRO A 12 -4.161 -8.962 -0.546 1.00 0.00 C ATOM 130 CD PRO A 12 -2.928 -9.291 0.249 1.00 0.00 C ATOM 0 HA PRO A 12 -1.653 -8.812 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.374 -8.268 -2.561 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.782 -9.912 -2.428 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.580 -8.004 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.936 -9.713 -0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.941 -8.812 1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.835 -10.363 0.420 1.00 0.00 H new ATOM 138 N HIS A 13 -1.739 -6.166 -1.171 1.00 0.00 N ATOM 139 CA HIS A 13 -1.654 -4.712 -1.258 1.00 0.00 C ATOM 140 C HIS A 13 -0.434 -4.193 -0.503 1.00 0.00 C ATOM 141 O HIS A 13 -0.426 -4.153 0.727 1.00 0.00 O ATOM 142 CB HIS A 13 -2.925 -4.072 -0.699 1.00 0.00 C ATOM 143 CG HIS A 13 -4.166 -4.451 -1.447 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.441 -4.008 -2.723 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.208 -5.239 -1.092 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.599 -4.505 -3.120 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.084 -5.256 -2.148 1.00 0.00 N ATOM 0 H HIS A 13 -1.363 -6.560 -0.308 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.551 -4.441 -2.309 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.038 -4.361 0.346 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.815 -2.988 -0.720 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.328 -5.758 -0.152 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.069 -4.327 -4.076 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.967 -5.766 -2.177 1.00 0.00 H new ATOM 155 N GLU A 14 0.593 -3.799 -1.248 1.00 0.00 N ATOM 156 CA GLU A 14 1.818 -3.285 -0.647 1.00 0.00 C ATOM 157 C GLU A 14 1.954 -1.784 -0.888 1.00 0.00 C ATOM 158 O GLU A 14 1.505 -1.265 -1.911 1.00 0.00 O ATOM 159 CB GLU A 14 3.037 -4.016 -1.214 1.00 0.00 C ATOM 160 CG GLU A 14 4.198 -4.111 -0.239 1.00 0.00 C ATOM 161 CD GLU A 14 5.196 -5.186 -0.624 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.023 -4.932 -1.525 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.151 -6.280 -0.025 1.00 0.00 O ATOM 0 H GLU A 14 0.602 -3.826 -2.268 1.00 0.00 H new ATOM 0 HA GLU A 14 1.766 -3.460 0.428 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.741 -5.022 -1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.372 -3.502 -2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.707 -3.148 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.813 -4.318 0.759 1.00 0.00 H new ATOM 170 N CYS A 15 2.576 -1.092 0.061 1.00 0.00 N ATOM 171 CA CYS A 15 2.771 0.349 -0.046 1.00 0.00 C ATOM 172 C CYS A 15 4.108 0.669 -0.707 1.00 0.00 C ATOM 173 O CYS A 15 5.145 0.712 -0.045 1.00 0.00 O ATOM 174 CB CYS A 15 2.705 0.997 1.338 1.00 0.00 C ATOM 175 SG CYS A 15 2.431 2.798 1.304 1.00 0.00 S ATOM 0 H CYS A 15 2.954 -1.506 0.913 1.00 0.00 H new ATOM 0 HA CYS A 15 1.973 0.754 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.903 0.529 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.635 0.792 1.868 1.00 0.00 H new ATOM 0 HG CYS A 15 2.554 3.233 0.085 1.00 0.00 H new ATOM 180 N ARG A 16 4.075 0.894 -2.016 1.00 0.00 N ATOM 181 CA ARG A 16 5.284 1.210 -2.768 1.00 0.00 C ATOM 182 C ARG A 16 5.974 2.445 -2.195 1.00 0.00 C ATOM 183 O ARG A 16 7.124 2.733 -2.522 1.00 0.00 O ATOM 184 CB ARG A 16 4.949 1.439 -4.243 1.00 0.00 C ATOM 185 CG ARG A 16 4.501 0.180 -4.967 1.00 0.00 C ATOM 186 CD ARG A 16 5.679 -0.559 -5.582 1.00 0.00 C ATOM 187 NE ARG A 16 5.307 -1.891 -6.049 1.00 0.00 N ATOM 188 CZ ARG A 16 5.965 -2.548 -6.998 1.00 0.00 C ATOM 189 NH1 ARG A 16 7.023 -1.998 -7.577 1.00 0.00 N ATOM 190 NH2 ARG A 16 5.564 -3.757 -7.370 1.00 0.00 N ATOM 0 H ARG A 16 3.224 0.863 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 16 5.964 0.363 -2.684 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.162 2.190 -4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.826 1.846 -4.747 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.982 -0.477 -4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.787 0.443 -5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.074 0.020 -6.416 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.478 -0.643 -4.846 1.00 0.00 H new ATOM 0 HE ARG A 16 4.497 -2.342 -5.623 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.334 -1.068 -7.294 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.527 -2.504 -8.305 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.750 -4.183 -6.927 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.070 -4.260 -8.099 1.00 0.00 H new ATOM 204 N GLU A 17 5.261 3.171 -1.339 1.00 0.00 N ATOM 205 CA GLU A 17 5.804 4.375 -0.722 1.00 0.00 C ATOM 206 C GLU A 17 6.872 4.024 0.310 1.00 0.00 C ATOM 207 O GLU A 17 8.001 4.512 0.243 1.00 0.00 O ATOM 208 CB GLU A 17 4.687 5.185 -0.060 1.00 0.00 C ATOM 209 CG GLU A 17 3.605 5.633 -1.028 1.00 0.00 C ATOM 210 CD GLU A 17 3.942 6.943 -1.714 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.127 7.954 -1.005 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.022 6.956 -2.960 1.00 0.00 O ATOM 0 H GLU A 17 4.307 2.946 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 17 6.264 4.977 -1.506 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.232 4.585 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.121 6.063 0.419 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.455 4.860 -1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.663 5.741 -0.490 1.00 0.00 H new ATOM 219 N CYS A 18 6.508 3.173 1.263 1.00 0.00 N ATOM 220 CA CYS A 18 7.433 2.756 2.310 1.00 0.00 C ATOM 221 C CYS A 18 7.734 1.264 2.207 1.00 0.00 C ATOM 222 O CYS A 18 8.875 0.837 2.375 1.00 0.00 O ATOM 223 CB CYS A 18 6.853 3.076 3.690 1.00 0.00 C ATOM 224 SG CYS A 18 5.248 2.281 4.024 1.00 0.00 S ATOM 0 H CYS A 18 5.579 2.758 1.332 1.00 0.00 H new ATOM 0 HA CYS A 18 8.364 3.307 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.566 2.765 4.453 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.738 4.156 3.782 1.00 0.00 H new ATOM 0 HG CYS A 18 4.460 2.448 3.003 1.00 0.00 H new ATOM 229 N GLY A 19 6.700 0.475 1.929 1.00 0.00 N ATOM 230 CA GLY A 19 6.874 -0.961 1.807 1.00 0.00 C ATOM 231 C GLY A 19 5.915 -1.738 2.687 1.00 0.00 C ATOM 232 O GLY A 19 6.033 -2.956 2.824 1.00 0.00 O ATOM 0 H GLY A 19 5.745 0.805 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.728 -1.255 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.898 -1.223 2.071 1.00 0.00 H new ATOM 236 N LYS A 20 4.962 -1.033 3.287 1.00 0.00 N ATOM 237 CA LYS A 20 3.977 -1.662 4.159 1.00 0.00 C ATOM 238 C LYS A 20 3.127 -2.665 3.385 1.00 0.00 C ATOM 239 O LYS A 20 3.218 -2.755 2.161 1.00 0.00 O ATOM 240 CB LYS A 20 3.079 -0.601 4.798 1.00 0.00 C ATOM 241 CG LYS A 20 3.603 -0.078 6.124 1.00 0.00 C ATOM 242 CD LYS A 20 2.473 0.395 7.023 1.00 0.00 C ATOM 243 CE LYS A 20 2.900 0.432 8.482 1.00 0.00 C ATOM 244 NZ LYS A 20 1.731 0.392 9.404 1.00 0.00 N ATOM 0 H LYS A 20 4.851 -0.024 3.185 1.00 0.00 H new ATOM 0 HA LYS A 20 4.512 -2.196 4.944 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.969 0.234 4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.085 -1.022 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.166 -0.863 6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.295 0.745 5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.151 1.389 6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.615 -0.268 6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.555 -0.414 8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.478 1.337 8.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.064 0.419 10.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.118 1.213 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.193 -0.484 9.245 1.00 0.00 H new ATOM 258 N SER A 21 2.301 -3.415 4.107 1.00 0.00 N ATOM 259 CA SER A 21 1.436 -4.412 3.488 1.00 0.00 C ATOM 260 C SER A 21 0.096 -4.496 4.214 1.00 0.00 C ATOM 261 O SER A 21 0.045 -4.532 5.444 1.00 0.00 O ATOM 262 CB SER A 21 2.117 -5.782 3.492 1.00 0.00 C ATOM 263 OG SER A 21 2.151 -6.331 4.798 1.00 0.00 O ATOM 0 H SER A 21 2.213 -3.351 5.121 1.00 0.00 H new ATOM 0 HA SER A 21 1.253 -4.108 2.458 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.584 -6.458 2.824 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.132 -5.688 3.107 1.00 0.00 H new ATOM 0 HG SER A 21 2.589 -7.207 4.773 1.00 0.00 H new ATOM 269 N PHE A 22 -0.986 -4.526 3.444 1.00 0.00 N ATOM 270 CA PHE A 22 -2.327 -4.604 4.013 1.00 0.00 C ATOM 271 C PHE A 22 -3.151 -5.682 3.316 1.00 0.00 C ATOM 272 O PHE A 22 -3.334 -5.649 2.099 1.00 0.00 O ATOM 273 CB PHE A 22 -3.033 -3.251 3.896 1.00 0.00 C ATOM 274 CG PHE A 22 -2.209 -2.100 4.398 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.166 -1.595 3.639 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.478 -1.523 5.628 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.406 -0.536 4.098 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.722 -0.463 6.093 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.685 0.032 5.326 1.00 0.00 C ATOM 0 H PHE A 22 -0.961 -4.498 2.425 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.233 -4.867 5.067 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.292 -3.074 2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.968 -3.289 4.454 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.944 -2.034 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.288 -1.906 6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.405 -0.153 3.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.942 -0.023 7.054 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.094 0.861 5.686 1.00 0.00 H new ATOM 289 N SER A 23 -3.645 -6.638 4.096 1.00 0.00 N ATOM 290 CA SER A 23 -4.446 -7.729 3.554 1.00 0.00 C ATOM 291 C SER A 23 -5.608 -7.191 2.726 1.00 0.00 C ATOM 292 O SER A 23 -6.134 -7.880 1.851 1.00 0.00 O ATOM 293 CB SER A 23 -4.978 -8.611 4.686 1.00 0.00 C ATOM 294 OG SER A 23 -4.065 -9.650 4.995 1.00 0.00 O ATOM 0 H SER A 23 -3.505 -6.679 5.105 1.00 0.00 H new ATOM 0 HA SER A 23 -3.807 -8.328 2.905 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.155 -8.002 5.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.938 -9.040 4.397 1.00 0.00 H new ATOM 0 HG SER A 23 -4.427 -10.198 5.722 1.00 0.00 H new ATOM 300 N PHE A 24 -6.004 -5.954 3.007 1.00 0.00 N ATOM 301 CA PHE A 24 -7.105 -5.321 2.289 1.00 0.00 C ATOM 302 C PHE A 24 -6.651 -4.020 1.635 1.00 0.00 C ATOM 303 O PHE A 24 -5.741 -3.352 2.123 1.00 0.00 O ATOM 304 CB PHE A 24 -8.272 -5.047 3.240 1.00 0.00 C ATOM 305 CG PHE A 24 -9.121 -6.256 3.512 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.764 -7.162 4.497 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.275 -6.486 2.781 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.543 -8.276 4.748 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.059 -7.598 3.028 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.693 -8.493 4.014 1.00 0.00 C ATOM 0 H PHE A 24 -5.579 -5.370 3.727 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.436 -6.004 1.507 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.880 -4.669 4.184 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.898 -4.261 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.867 -6.996 5.075 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.566 -5.789 2.009 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.253 -8.976 5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -11.956 -7.766 2.451 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.305 -9.361 4.211 1.00 0.00 H new ATOM 320 N ASN A 25 -7.293 -3.667 0.526 1.00 0.00 N ATOM 321 CA ASN A 25 -6.955 -2.446 -0.197 1.00 0.00 C ATOM 322 C ASN A 25 -7.350 -1.211 0.606 1.00 0.00 C ATOM 323 O ASN A 25 -6.503 -0.392 0.962 1.00 0.00 O ATOM 324 CB ASN A 25 -7.650 -2.427 -1.560 1.00 0.00 C ATOM 325 CG ASN A 25 -7.304 -1.191 -2.368 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.180 -0.403 -2.724 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.021 -1.017 -2.662 1.00 0.00 N ATOM 0 H ASN A 25 -8.050 -4.209 0.109 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.876 -2.429 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.366 -3.317 -2.122 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.729 -2.473 -1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.728 -0.204 -3.204 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.329 -1.696 -2.346 1.00 0.00 H new ATOM 334 N SER A 26 -8.643 -1.084 0.889 1.00 0.00 N ATOM 335 CA SER A 26 -9.151 0.052 1.647 1.00 0.00 C ATOM 336 C SER A 26 -8.151 0.484 2.716 1.00 0.00 C ATOM 337 O SER A 26 -8.030 1.669 3.024 1.00 0.00 O ATOM 338 CB SER A 26 -10.490 -0.301 2.298 1.00 0.00 C ATOM 339 OG SER A 26 -10.374 -1.458 3.108 1.00 0.00 O ATOM 0 H SER A 26 -9.357 -1.754 0.604 1.00 0.00 H new ATOM 0 HA SER A 26 -9.298 0.882 0.956 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.836 0.537 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.241 -0.468 1.526 1.00 0.00 H new ATOM 0 HG SER A 26 -11.242 -1.662 3.514 1.00 0.00 H new ATOM 345 N GLN A 27 -7.438 -0.488 3.277 1.00 0.00 N ATOM 346 CA GLN A 27 -6.449 -0.209 4.311 1.00 0.00 C ATOM 347 C GLN A 27 -5.251 0.537 3.732 1.00 0.00 C ATOM 348 O GLN A 27 -4.979 1.679 4.104 1.00 0.00 O ATOM 349 CB GLN A 27 -5.986 -1.511 4.968 1.00 0.00 C ATOM 350 CG GLN A 27 -7.103 -2.271 5.665 1.00 0.00 C ATOM 351 CD GLN A 27 -6.584 -3.387 6.550 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.879 -4.561 6.325 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.808 -3.026 7.565 1.00 0.00 N ATOM 0 H GLN A 27 -7.527 -1.474 3.033 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.917 0.424 5.065 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.540 -2.153 4.208 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.204 -1.284 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.689 -1.577 6.268 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.776 -2.689 4.916 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.589 -2.041 7.714 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.431 -3.734 8.195 1.00 0.00 H new ATOM 362 N LEU A 28 -4.539 -0.116 2.821 1.00 0.00 N ATOM 363 CA LEU A 28 -3.369 0.484 2.190 1.00 0.00 C ATOM 364 C LEU A 28 -3.670 1.905 1.724 1.00 0.00 C ATOM 365 O LEU A 28 -2.783 2.759 1.689 1.00 0.00 O ATOM 366 CB LEU A 28 -2.911 -0.366 1.004 1.00 0.00 C ATOM 367 CG LEU A 28 -1.809 0.236 0.132 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.585 0.567 0.971 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.442 -0.717 -0.997 1.00 0.00 C ATOM 0 H LEU A 28 -4.751 -1.061 2.503 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.570 0.525 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.562 -1.326 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.776 -0.569 0.373 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.184 1.161 -0.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.189 0.994 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.857 1.287 1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.208 -0.342 1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.656 -0.272 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.087 -1.658 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.320 -0.904 -1.615 1.00 0.00 H new ATOM 381 N ILE A 29 -4.927 2.152 1.371 1.00 0.00 N ATOM 382 CA ILE A 29 -5.346 3.470 0.911 1.00 0.00 C ATOM 383 C ILE A 29 -5.362 4.474 2.059 1.00 0.00 C ATOM 384 O ILE A 29 -4.938 5.619 1.904 1.00 0.00 O ATOM 385 CB ILE A 29 -6.743 3.424 0.266 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.835 2.258 -0.721 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.049 4.741 -0.433 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.392 2.616 -2.122 1.00 0.00 C ATOM 0 H ILE A 29 -5.673 1.457 1.395 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.620 3.788 0.163 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.484 3.271 1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.223 1.433 -0.355 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.864 1.901 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.040 4.692 -0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.020 5.554 0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.306 4.922 -1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.484 1.742 -2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.019 3.420 -2.508 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.353 2.945 -2.102 1.00 0.00 H new ATOM 400 N VAL A 30 -5.852 4.035 3.215 1.00 0.00 N ATOM 401 CA VAL A 30 -5.921 4.893 4.391 1.00 0.00 C ATOM 402 C VAL A 30 -4.528 5.193 4.935 1.00 0.00 C ATOM 403 O VAL A 30 -4.310 6.217 5.582 1.00 0.00 O ATOM 404 CB VAL A 30 -6.768 4.251 5.506 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.728 5.103 6.765 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.200 4.046 5.035 1.00 0.00 C ATOM 0 H VAL A 30 -6.207 3.090 3.361 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.394 5.823 4.076 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.345 3.275 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.332 4.633 7.541 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.698 5.193 7.111 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.125 6.094 6.546 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.785 3.592 5.835 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.637 5.008 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.206 3.391 4.164 1.00 0.00 H new ATOM 416 N HIS A 31 -3.588 4.292 4.667 1.00 0.00 N ATOM 417 CA HIS A 31 -2.214 4.461 5.128 1.00 0.00 C ATOM 418 C HIS A 31 -1.439 5.390 4.199 1.00 0.00 C ATOM 419 O HIS A 31 -0.772 6.319 4.653 1.00 0.00 O ATOM 420 CB HIS A 31 -1.513 3.105 5.213 1.00 0.00 C ATOM 421 CG HIS A 31 -0.019 3.199 5.162 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.746 3.615 6.232 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.852 2.928 4.162 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.022 3.596 5.891 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.114 3.182 4.640 1.00 0.00 N ATOM 0 H HIS A 31 -3.752 3.438 4.134 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.242 4.911 6.121 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.806 2.611 6.139 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.857 2.475 4.393 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.601 2.577 3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.850 3.872 6.527 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.981 3.069 4.115 1.00 0.00 H new ATOM 433 N GLN A 32 -1.533 5.133 2.899 1.00 0.00 N ATOM 434 CA GLN A 32 -0.839 5.946 1.907 1.00 0.00 C ATOM 435 C GLN A 32 -1.127 7.428 2.121 1.00 0.00 C ATOM 436 O GLN A 32 -0.328 8.286 1.747 1.00 0.00 O ATOM 437 CB GLN A 32 -1.256 5.532 0.495 1.00 0.00 C ATOM 438 CG GLN A 32 -0.572 4.266 0.006 1.00 0.00 C ATOM 439 CD GLN A 32 -0.420 4.230 -1.502 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.377 5.272 -2.158 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.337 3.029 -2.061 1.00 0.00 N ATOM 0 H GLN A 32 -2.083 4.368 2.508 1.00 0.00 H new ATOM 0 HA GLN A 32 0.232 5.782 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.336 5.384 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.032 6.346 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.412 4.187 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.147 3.399 0.330 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.377 2.192 -1.480 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.233 2.943 -3.072 1.00 0.00 H new ATOM 450 N ARG A 33 -2.275 7.722 2.725 1.00 0.00 N ATOM 451 CA ARG A 33 -2.669 9.101 2.987 1.00 0.00 C ATOM 452 C ARG A 33 -1.655 9.794 3.893 1.00 0.00 C ATOM 453 O ARG A 33 -1.716 11.007 4.096 1.00 0.00 O ATOM 454 CB ARG A 33 -4.056 9.144 3.630 1.00 0.00 C ATOM 455 CG ARG A 33 -5.052 8.188 2.994 1.00 0.00 C ATOM 456 CD ARG A 33 -6.485 8.642 3.224 1.00 0.00 C ATOM 457 NE ARG A 33 -7.370 8.235 2.136 1.00 0.00 N ATOM 458 CZ ARG A 33 -8.694 8.327 2.192 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.283 8.811 3.277 1.00 0.00 N ATOM 460 NH2 ARG A 33 -9.431 7.936 1.161 1.00 0.00 N ATOM 0 H ARG A 33 -2.948 7.024 3.042 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.701 9.630 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.963 8.907 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.447 10.159 3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.859 8.118 1.924 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.915 7.189 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.850 8.226 4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.510 9.727 3.325 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.948 7.859 1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.719 9.114 4.071 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.300 8.881 3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.981 7.564 0.324 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.448 8.007 1.205 1.00 0.00 H new ATOM 474 N ILE A 34 -0.724 9.015 4.434 1.00 0.00 N ATOM 475 CA ILE A 34 0.303 9.554 5.317 1.00 0.00 C ATOM 476 C ILE A 34 1.488 10.089 4.520 1.00 0.00 C ATOM 477 O ILE A 34 2.186 11.002 4.963 1.00 0.00 O ATOM 478 CB ILE A 34 0.806 8.489 6.311 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.794 7.545 5.623 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.365 7.710 6.889 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.390 6.512 6.553 1.00 0.00 C ATOM 0 H ILE A 34 -0.660 8.009 4.276 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.156 10.371 5.873 1.00 0.00 H new ATOM 0 HB ILE A 34 1.322 8.991 7.129 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.287 7.035 4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.599 8.133 5.182 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.006 6.962 7.589 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.035 8.394 7.410 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.907 7.215 6.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.081 5.878 5.997 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.926 7.014 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.593 5.899 6.974 1.00 0.00 H new ATOM 493 N HIS A 35 1.708 9.517 3.341 1.00 0.00 N ATOM 494 CA HIS A 35 2.807 9.939 2.480 1.00 0.00 C ATOM 495 C HIS A 35 2.442 11.206 1.714 1.00 0.00 C ATOM 496 O HIS A 35 3.083 12.246 1.870 1.00 0.00 O ATOM 497 CB HIS A 35 3.172 8.823 1.499 1.00 0.00 C ATOM 498 CG HIS A 35 3.744 7.608 2.161 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.960 7.607 2.811 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.259 6.349 2.272 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.199 6.400 3.291 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.182 5.618 2.978 1.00 0.00 N ATOM 0 H HIS A 35 1.140 8.760 2.960 1.00 0.00 H new ATOM 0 HA HIS A 35 3.669 10.154 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.282 8.537 0.939 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.893 9.207 0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.321 5.987 1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.077 6.103 3.845 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.096 4.631 3.221 1.00 0.00 H new